2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C24H32N4O4S2 — CID 3381162

About 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3381162) has the molecular formula C24H32N4O4S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 3381162
• Molecular Formula: C24H32N4O4S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC)C1
• InChI: InChI=1S/C24H32N4O4S2/c1-3-27-15-12-19-20(16-27)33-24(21(19)23(30)25-2)26-22(29)17-8-10-18(11-9-17)34(31,32)28-13-6-4-5-7-14-28/h8-11H,3-7,12-16H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: JIWSMFAXFVDYLB-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3381162) is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC)C1.

What is the InChIKey of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is JIWSMFAXFVDYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S2/c1-3-27-15-12-19-20(16-27)33-24(21(19)23(30)25-2)26-22(29)17-8-10-18(11-9-17)34(31,32)28-13-6-4-5-7-14-28/h8-11H,3-7,12-16H2,1-2H3,(H,25,30)(H,26,29).

What are the key properties of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3381162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).